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NCID-ZINC05339414

 MMsINC code: MMs02452439
Type: Neutral
Formula: C23H34O12
SMILES:   O1C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1CC
CCC1
InChI:   InChI=1/C23H34O12/c1-12(24)29-11-18(30-13(2)25)19-20(31-14(3)26)21(32-15(4)27)22(33-16(5)28)23(35-19)34-17-9-7-6-8-10-17/h17-23H,6-11H2,1-5H3/t18-,19-,20+,21+,22+,23-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.513 g/mol  logS: -3.45418  SlogP: 1.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208209  Sterimol/B1: 2.35078  Sterimol/B2: 4.2442  Sterimol/B3: 5.16505
  Sterimol/B4: 11.2888  Sterimol/L: 15.5778 
 
 Surface and Volume Properties
  Accessible surface: 774.125  Positive charged surface: 515.55  Negative charged surface: 258.574  Volume: 458.125
  Hydrophobic surface: 641.094  Hydrophilic surface: 133.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.